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ASINEX-ZINC00678045

 MMsINC code: MMs00148441
Type: Neutral
Formula: C26H26N2O4S2
SMILES:   S(=O)(=O)(Nc1ccc(cc1)CC)c1c2c(ccc1)c(S(=O)(=O)Nc1ccc(cc1)CC)
ccc2
InChI:   InChI=1/C26H26N2O4S2/c1-3-19-11-15-21(16-12-19)27-33(29,30)25-9-5-8-24-23(25)7-6-10-26(24)34(31,32)28-22-17-13-20(4-2)14-18-22/h5-18,27-28H,3-4H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.636 g/mol  logS: -8.56472  SlogP: 5.56614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198831  Sterimol/B1: 2.43428  Sterimol/B2: 4.60537  Sterimol/B3: 5.14111
  Sterimol/B4: 10.2145  Sterimol/L: 14.0618 
 
 Surface and Volume Properties
  Accessible surface: 712.098  Positive charged surface: 400.222  Negative charged surface: 306.204  Volume: 448.125
  Hydrophobic surface: 522.44  Hydrophilic surface: 189.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.